[(3S,4E,6Z,8S,10E,12E,14S)-1-(benzenesulfonyl)-14-[tert-butyl(dimethyl)silyl]oxy-14-[(2R,4S,5S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-5-methyl-6-[(E)-prop-1-enyl]oxan-2-yl]-6,8,10-trimethyltetradeca-4,6,10,12-tetraen-3-yl] 2,2-dimethylpropanoate

C49H82O7SSi2 — CID 11205224

About [(3S,4E,6Z,8S,10E,12E,14S)-1-(benzenesulfonyl)-14-[tert-butyl(dimethyl)silyl]oxy-14-[(2R,4S,5S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-5-methyl-6-[(E)-prop-1-enyl]oxan-2-yl]-6,8,10-trimethyltetradeca-4,6,10,12-tetraen-3-yl] 2,2-dimethylpropanoate

[(3S,4E,6Z,8S,10E,12E,14S)-1-(benzenesulfonyl)-14-[tert-butyl(dimethyl)silyl]oxy-14-[(2R,4S,5S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-5-methyl-6-[(E)-prop-1-enyl]oxan-2-yl]-6,8,10-trimethyltetradeca-4,6,10,12-tetraen-3-yl] 2,2-dimethylpropanoate (PubChem CID 11205224) has the molecular formula C49H82O7SSi2 and a molecular weight of 871.43 g/mol. Its IUPAC name is [(3S,4E,6Z,8S,10E,12E,14S)-1-(benzenesulfonyl)-14-[tert-butyl(dimethyl)silyl]oxy-14-[(2R,4S,5S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-5-methyl-6-[(E)-prop-1-enyl]oxan-2-yl]-6,8,10-trimethyltetradeca-4,6,10,12-tetraen-3-yl] 2,2-dimethylpropanoate.

Molecular Properties

• Compound Name: [(3S,4E,6Z,8S,10E,12E,14S)-1-(benzenesulfonyl)-14-[tert-butyl(dimethyl)silyl]oxy-14-[(2R,4S,5S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-5-methyl-6-[(E)-prop-1-enyl]oxan-2-yl]-6,8,10-trimethyltetradeca-4,6,10,12-tetraen-3-yl] 2,2-dimethylpropanoate
• PubChem CID: 11205224
• Molecular Formula: C49H82O7SSi2
• Molecular Weight: 871.43 g/mol
• Exact Mass: 870.53
• IUPAC Name: [(3S,4E,6Z,8S,10E,12E,14S)-1-(benzenesulfonyl)-14-[tert-butyl(dimethyl)silyl]oxy-14-[(2R,4S,5S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-5-methyl-6-[(E)-prop-1-enyl]oxan-2-yl]-6,8,10-trimethyltetradeca-4,6,10,12-tetraen-3-yl] 2,2-dimethylpropanoate
• SMILES: C/C=C/[C@H]1O[C@@H]([C@H](/C=C/C=C(\C)C[C@H](C)/C=C(C)\C=C\[C@H](CCS(=O)(=O)c2ccccc2)OC(=O)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1C
• InChI: InChI=1S/C49H82O7SSi2/c1-19-24-42-39(5)44(56-59(17,18)49(12,13)14)35-45(54-42)43(55-58(15,16)48(9,10)11)28-23-25-36(2)33-38(4)34-37(3)29-30-40(53-46(50)47(6,7)8)31-32-57(51,52)41-26-21-20-22-27-41/h19-30,34,38-40,42-45H,31-33,35H2,1-18H3/b24-19+,28-23+,30-29+,36-25+,37-34-/t38-,39-,40+,42+,43-,44-,45+/m0/s1
• InChIKey: MLVGWCOBILAOHH-MQXFXNPHSA-N
• XLogP: 12.99
• TPSA: 88.13 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 18
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	871.43
LogP ≤ 5	12.99
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(3S,4E,6Z,8S,10E,12E,14S)-1-(benzenesulfonyl)-14-[tert-butyl(dimethyl)silyl]oxy-14-[(2R,4S,5S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-5-methyl-6-[(E)-prop-1-enyl]oxan-2-yl]-6,8,10-trimethyltetradeca-4,6,10,12-tetraen-3-yl] 2,2-dimethylpropanoate?

The IUPAC name of [(3S,4E,6Z,8S,10E,12E,14S)-1-(benzenesulfonyl)-14-[tert-butyl(dimethyl)silyl]oxy-14-[(2R,4S,5S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-5-methyl-6-[(E)-prop-1-enyl]oxan-2-yl]-6,8,10-trimethyltetradeca-4,6,10,12-tetraen-3-yl] 2,2-dimethylpropanoate (CID 11205224) is [(3S,4E,6Z,8S,10E,12E,14S)-1-(benzenesulfonyl)-14-[tert-butyl(dimethyl)silyl]oxy-14-[(2R,4S,5S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-5-methyl-6-[(E)-prop-1-enyl]oxan-2-yl]-6,8,10-trimethyltetradeca-4,6,10,12-tetraen-3-yl] 2,2-dimethylpropanoate.

What is the SMILES notation for [(3S,4E,6Z,8S,10E,12E,14S)-1-(benzenesulfonyl)-14-[tert-butyl(dimethyl)silyl]oxy-14-[(2R,4S,5S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-5-methyl-6-[(E)-prop-1-enyl]oxan-2-yl]-6,8,10-trimethyltetradeca-4,6,10,12-tetraen-3-yl] 2,2-dimethylpropanoate?

The canonical SMILES for [(3S,4E,6Z,8S,10E,12E,14S)-1-(benzenesulfonyl)-14-[tert-butyl(dimethyl)silyl]oxy-14-[(2R,4S,5S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-5-methyl-6-[(E)-prop-1-enyl]oxan-2-yl]-6,8,10-trimethyltetradeca-4,6,10,12-tetraen-3-yl] 2,2-dimethylpropanoate is C/C=C/[C@H]1O[C@@H]([C@H](/C=C/C=C(\C)C[C@H](C)/C=C(C)\C=C\[C@H](CCS(=O)(=O)c2ccccc2)OC(=O)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1C.

What is the InChIKey of [(3S,4E,6Z,8S,10E,12E,14S)-1-(benzenesulfonyl)-14-[tert-butyl(dimethyl)silyl]oxy-14-[(2R,4S,5S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-5-methyl-6-[(E)-prop-1-enyl]oxan-2-yl]-6,8,10-trimethyltetradeca-4,6,10,12-tetraen-3-yl] 2,2-dimethylpropanoate?

The InChIKey is MLVGWCOBILAOHH-MQXFXNPHSA-N. The full InChI is InChI=1S/C49H82O7SSi2/c1-19-24-42-39(5)44(56-59(17,18)49(12,13)14)35-45(54-42)43(55-58(15,16)48(9,10)11)28-23-25-36(2)33-38(4)34-37(3)29-30-40(53-46(50)47(6,7)8)31-32-57(51,52)41-26-21-20-22-27-41/h19-30,34,38-40,42-45H,31-33,35H2,1-18H3/b24-19+,28-23+,30-29+,36-25+,37-34-/t38-,39-,40+,42+,43-,44-,45+/m0/s1.

What are the key properties of [(3S,4E,6Z,8S,10E,12E,14S)-1-(benzenesulfonyl)-14-[tert-butyl(dimethyl)silyl]oxy-14-[(2R,4S,5S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-5-methyl-6-[(E)-prop-1-enyl]oxan-2-yl]-6,8,10-trimethyltetradeca-4,6,10,12-tetraen-3-yl] 2,2-dimethylpropanoate?

[(3S,4E,6Z,8S,10E,12E,14S)-1-(benzenesulfonyl)-14-[tert-butyl(dimethyl)silyl]oxy-14-[(2R,4S,5S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-5-methyl-6-[(E)-prop-1-enyl]oxan-2-yl]-6,8,10-trimethyltetradeca-4,6,10,12-tetraen-3-yl] 2,2-dimethylpropanoate has a molecular weight of 871.43 g/mol, XLogP of 12.99, 18 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(3S,4E,6Z,8S,10E,12E,14S)-1-(benzenesulfonyl)-14-[tert-butyl(dimethyl)silyl]oxy-14-[(2R,4S,5S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-5-methyl-6-[(E)-prop-1-enyl]oxan-2-yl]-6,8,10-trimethyltetradeca-4,6,10,12-tetraen-3-yl] 2,2-dimethylpropanoate is sourced from PubChem (CID 11205224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).